1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate

C66H124N2O8S2 — CID 156524405

IUPAC1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)COC(=O)CCCC(=O)OCCC1CCN(CCSSCCN2CCC(CCOC(=O)CCCC(=O)OCC(C)CCCC(C)CCCC(C)CCCC(C)C)CC2)CC1
InChIInChI=1S/C66H124N2O8S2/c1-53(2)19-11-21-55(5)23-13-25-57(7)27-15-29-59(9)51-75-65(71)33-17-31-63(69)73-47-39-61-35-41-67(42-36-61)45-49-77-78-50-46-68-43-37-62(38-44-68)40-48-74-64(70)32-18-34-66(72)76-52-60(10)30-16-28-58(8)26-14-24-56(6)22-12-20-54(3)4/h53-62H,11-52H2,1-10H3
InChIKeyIJTCIRFDOIKWJF-UHFFFAOYSA-N
MW1137.86 g/mol
LogP17.24
Rot. Bonds49

About 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate

1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate (PubChem CID 156524405) has the molecular formula C66H124N2O8S2 and a molecular weight of 1137.86 g/mol. Its IUPAC name is 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate.

Molecular Properties

Compound Name1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate
PubChem CID156524405
Molecular FormulaC66H124N2O8S2
Molecular Weight1137.86 g/mol
Exact Mass1136.88
IUPAC Name1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)COC(=O)CCCC(=O)OCCC1CCN(CCSSCCN2CCC(CCOC(=O)CCCC(=O)OCC(C)CCCC(C)CCCC(C)CCCC(C)C)CC2)CC1
InChIInChI=1S/C66H124N2O8S2/c1-53(2)19-11-21-55(5)23-13-25-57(7)27-15-29-59(9)51-75-65(71)33-17-31-63(69)73-47-39-61-35-41-67(42-36-61)45-49-77-78-50-46-68-43-37-62(38-44-68)40-48-74-64(70)32-18-34-66(72)76-52-60(10)30-16-28-58(8)26-14-24-56(6)22-12-20-54(3)4/h53-62H,11-52H2,1-10H3
InChIKeyIJTCIRFDOIKWJF-UHFFFAOYSA-N
XLogP17.24
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.86
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 168955470
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
CID 168753750
3,7-dimethyloctyl pentanoate
CID 3022687
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate
CID 58782346
[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate
CID 172948395
[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
CID 171338168
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
2,7-dimethyloctyl butanoate
CID 3024201

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate?
The IUPAC name of 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate (CID 156524405) is 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate.
What is the SMILES notation for 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate?
The canonical SMILES for 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate is CC(C)CCCC(C)CCCC(C)CCCC(C)COC(=O)CCCC(=O)OCCC1CCN(CCSSCCN2CCC(CCOC(=O)CCCC(=O)OCC(C)CCCC(C)CCCC(C)CCCC(C)C)CC2)CC1.
What is the InChIKey of 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate?
The InChIKey is IJTCIRFDOIKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H124N2O8S2/c1-53(2)19-11-21-55(5)23-13-25-57(7)27-15-29-59(9)51-75-65(71)33-17-31-63(69)73-47-39-61-35-41-67(42-36-61)45-49-77-78-50-46-68-43-37-62(38-44-68)40-48-74-64(70)32-18-34-66(72)76-52-60(10)30-16-28-58(8)26-14-24-56(6)22-12-20-54(3)4/h53-62H,11-52H2,1-10H3.
What are the key properties of 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate?
1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate has a molecular weight of 1137.86 g/mol, XLogP of 17.24, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate is sourced from PubChem (CID 156524405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).